GENERAL INFO
| Title: | /3k-phjohnphos/3k-phjohnphos-23-ts-c5-c6/3k-phjohnphos-23-ts-c5-c6-orcasp 3k-phjohnphos-23-ts-c5-c6-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4378 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H32BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C10 | 2.172699 |
| Pd1 | O27 | 2.021449 |
| Pd1 | O2 | 2.133393 |
| Pd1 | P31 | 2.239959 |
| O2 | H3 | 0.981773 |
| O2 | B4 | 1.525083 |
| B4 | O5 | 1.419290 |
| B4 | O6 | 1.446490 |
| B4 | O7 | 1.567790 |
| O5 | H29 | 0.971858 |
| O6 | H30 | 0.973339 |
| O7 | H9 | 0.976828 |
| O7 | H8 | 1.273404 |
| H8 | C10 | 1.418440 |
| C10 | C11 | 1.403522 |
| C10 | C12 | 1.435370 |
| C11 | H22 | 1.102868 |
| C11 | C15 | 1.423245 |
| C12 | H20 | 1.099349 |
| C12 | C13 | 1.384279 |
| C13 | H21 | 1.101873 |
| C13 | C14 | 1.425944 |
| C14 | C19 | 1.423791 |
| C14 | C15 | 1.443158 |
| C15 | C16 | 1.425995 |
| C16 | C17 | 1.386872 |
| C16 | H25 | 1.101340 |
| C17 | H26 | 1.100643 |
| C17 | C18 | 1.421695 |
| C18 | H23 | 1.100827 |
| C18 | C19 | 1.388283 |
| C19 | H24 | 1.101423 |
| O27 | H28 | 0.984514 |
| P31 | C53 | 1.837150 |
| P31 | C32 | 1.857151 |
| P31 | C64 | 1.846512 |
| C32 | C33 | 1.409045 |
| C32 | C41 | 1.425811 |
| C33 | H34 | 1.098387 |
| C33 | C35 | 1.401832 |
| C35 | H36 | 1.100306 |
| C35 | C37 | 1.400863 |
| C37 | H40 | 1.100564 |
| C37 | C38 | 1.400828 |
| C38 | C41 | 1.410829 |
| C38 | H39 | 1.100628 |
| C41 | C42 | 1.489783 |
| C42 | C43 | 1.411452 |
| C42 | C51 | 1.409256 |
| C43 | H44 | 1.100829 |
| C43 | C45 | 1.401936 |
| C45 | H46 | 1.100848 |
| C45 | C47 | 1.405857 |
| C47 | H50 | 1.101136 |
| C47 | C48 | 1.403676 |
| C48 | H49 | 1.100822 |
| C48 | C51 | 1.402110 |
| C51 | H52 | 1.101124 |
| C53 | C62 | 1.410352 |
| C53 | C54 | 1.406645 |
| C54 | C56 | 1.401626 |
| C54 | H55 | 1.100610 |
| C56 | H57 | 1.100162 |
| C56 | C58 | 1.403726 |
| C58 | C60 | 1.404248 |
| C58 | H59 | 1.100592 |
| C60 | C62 | 1.402477 |
| C60 | H61 | 1.100638 |
| C62 | H63 | 1.100614 |
| C64 | C65 | 1.414079 |
| C64 | C73 | 1.406936 |
| C65 | H66 | 1.102015 |
| C65 | C67 | 1.400875 |
| C67 | H68 | 1.100186 |
| C67 | C69 | 1.404413 |
| C69 | H70 | 1.100076 |
| C69 | C71 | 1.401325 |
| C71 | H72 | 1.100382 |
| C71 | C73 | 1.404851 |
| C73 | H74 | 1.098552 |
Solvation input
| CPCM Dielectric | -0.02211065Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| B | 1.9200 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2179.53010725 | Eh |
| Nuclear Repulsion | 5781.76272078 | Eh |
| Electronic Energy | -7961.29282802 | Eh |
| One Electron Energy | -14550.27638091 | Eh |
| Two Electron Energy | 6588.98355289 | Eh |
| Potential Energy | -4272.20025316 | Eh |
| Kinetic Energy | 2092.67014591 | Eh |
| Virial Ratio | 2.04150676 | |
| MP2 Energy | -2182.94547309 | Eh |
| Dispersion correction | -0.080978522 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -69.57236 | 67.81761 | -1.75475 |
| y | 58.80322 | -57.52356 | 1.27966 |
| z | -67.68883 | 65.03117 | -2.65766 |
| μ [Debye] | 8.72389 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2179.53010725 | Eh |
| CPCM Dielectric | -0.02211065 | Eh |
| Nuclear Repulsion | 5781.76272078 | Eh |
| MP2 Energy | -2182.94547309 | Eh |
| Dispersion correction | -0.080978522 | Eh |
Report data
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